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{
"id": "mp-738686",
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"structure_string": "Sb2 H48 C12 N6 Cl12\n1.0\n9.587079 0.000000 0.000000\n2.282320 9.985510 0.000000\n2.387868 4.342467 10.093032\nSb H C N Cl\n2 48 12 6 12\ndirect\n0.173111 0.485694 0.348889 Sb\n0.826889 0.514306 0.651111 Sb\n0.701671 0.348161 0.357051 H\n0.298329 0.651839 0.642949 H\n0.574527 0.497541 0.328915 H\n0.425473 0.502459 0.671085 H\n0.748047 0.511475 0.320332 H\n0.251953 0.488525 0.679668 H\n0.120711 0.873064 0.422523 H\n0.879289 0.126936 0.577477 H\n0.001466 0.838608 0.351399 H\n0.998534 0.161392 0.648601 H\n0.962210 0.984319 0.388791 H\n0.037790 0.015681 0.611209 H\n0.529676 0.114114 0.578690 H\n0.470324 0.885886 0.421310 H\n0.359584 0.167743 0.642672 H\n0.640416 0.832257 0.357328 H\n0.398265 0.010117 0.624143 H\n0.601735 0.989883 0.375857 H\n0.821065 0.441200 0.136032 H\n0.178935 0.558800 0.863968 H\n0.640585 0.414795 0.146106 H\n0.359415 0.585205 0.853894 H\n0.700137 0.646670 0.960801 H\n0.299863 0.353330 0.039199 H\n0.731883 0.712345 0.074536 H\n0.268117 0.287655 0.925464 H\n0.555378 0.681661 0.077514 H\n0.444622 0.318339 0.922486 H\n0.171149 0.085307 0.236501 H\n0.828851 0.914693 0.763499 H\n0.202078 0.933445 0.189985 H\n0.797922 0.066555 0.810015 H\n0.063875 0.148888 0.024516 H\n0.936125 0.851112 0.975484 H\n0.926929 0.163694 0.153663 H\n0.073071 0.836306 0.846337 H\n0.958384 0.007176 0.114954 H\n0.041616 0.992824 0.885046 H\n0.575624 0.916725 0.779495 H\n0.424376 0.083275 0.220505 H\n0.531767 0.086011 0.798820 H\n0.468233 0.913989 0.201180 H\n0.408135 0.902397 0.989242 H\n0.591865 0.097603 0.010758 H\n0.325595 0.858264 0.887473 H\n0.674405 0.141736 0.112527 H\n0.275887 0.033657 0.893980 H\n0.724113 0.966343 0.106020 H\n0.706965 0.483017 0.156212 C\n0.293035 0.516983 0.843788 C\n0.670963 0.640534 0.062639 C\n0.329037 0.359466 0.937361 C\n0.119190 0.009539 0.221017 C\n0.880810 0.990461 0.778983 C\n0.010801 0.087145 0.123512 C\n0.989199 0.912855 0.876488 C\n0.487917 0.004419 0.784180 C\n0.512083 0.995581 0.215820 C\n0.366659 0.946730 0.893721 C\n0.633341 0.053270 0.106279 C\n0.680167 0.459830 0.299602 N\n0.319833 0.540170 0.700398 N\n0.047215 0.920383 0.354499 N\n0.952785 0.079617 0.645501 N\n0.440660 0.079324 0.649451 N\n0.559340 0.920676 0.350549 N\n0.139865 0.308117 0.659505 Cl\n0.860135 0.691883 0.340495 Cl\n0.389974 0.308504 0.335024 Cl\n0.610026 0.691496 0.664976 Cl\n0.358119 0.650032 0.364878 Cl\n0.641881 0.349968 0.635122 Cl\n0.030295 0.316728 0.327983 Cl\n0.969705 0.683272 0.672017 Cl\n0.202229 0.623806 0.109357 Cl\n0.797771 0.376194 0.890643 Cl\n0.736062 0.098193 0.438912 Cl\n0.263938 0.901807 0.561088 Cl\n",
"nsites": 80,
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"elements": [
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"H",
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"N",
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],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.6249314739678826,
"density_atomic": 0.08279646210893825,
"volume": 966.2248598827949,
"volume_molar": 7.273427640031835,
"formula_full": "Sb2 H48 C12 N6 Cl12",
"formula_reduced": "SbH24C6(NCl2)3",
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"updated_at": "2021-11-28T01:35:35.208000Z",
"spacegroup": 2
},
{
"id": "mp-676536",
"created_at": "2022-09-04T14:41:59.617086Z",
"structure_string": "K18 Bi18 O54\n1.0\n8.754482 0.000000 0.000000\n-3.067857 8.450431 0.000000\n-2.397624 -3.842535 21.712196\nK Bi O\n18 18 54\ndirect\n0.420224 0.428104 0.216781 K\n0.200529 0.172075 0.096060 K\n0.641354 0.329825 0.341465 K\n0.164811 0.196115 0.571245 K\n0.840859 0.845161 0.157149 K\n0.501319 0.001520 0.000937 K\n0.920951 0.915738 0.461319 K\n0.340298 0.013422 0.671213 K\n0.667632 0.986393 0.334686 K\n0.777637 0.793757 0.891585 K\n0.251660 0.669689 0.336652 K\n0.555177 0.527735 0.769268 K\n0.001089 0.681118 0.003078 K\n0.887482 0.691167 0.312052 K\n0.344063 0.648861 0.659871 K\n0.167649 0.164017 0.834802 K\n0.856751 0.330916 0.665639 K\n0.991776 0.314092 0.992356 K\n0.171216 0.671315 0.167487 Bi\n0.446815 0.605024 0.052953 Bi\n0.833607 0.345919 0.501453 Bi\n0.937112 0.280120 0.221837 Bi\n0.114525 0.274680 0.388692 Bi\n0.725395 0.387697 0.115178 Bi\n0.510147 0.009015 0.834730 Bi\n0.213162 0.057383 0.280754 Bi\n0.606177 0.941861 0.551938 Bi\n0.786655 0.940567 0.719414 Bi\n0.391887 0.052528 0.448880 Bi\n0.492370 0.989384 0.167061 Bi\n0.885365 0.725132 0.611797 Bi\n0.274795 0.614549 0.885672 Bi\n0.064835 0.720015 0.779218 Bi\n0.163142 0.655127 0.498149 Bi\n0.553518 0.393166 0.946928 Bi\n0.830592 0.325128 0.831878 Bi\n0.237143 0.877436 0.120621 O\n0.566544 0.854215 0.094760 O\n0.935831 0.602143 0.112987 O\n0.237695 0.520660 0.098293 O\n0.150373 0.494753 0.223964 O\n0.586091 0.540049 0.126962 O\n0.242078 0.517546 0.428635 O\n0.963876 0.346614 0.318324 O\n0.595931 0.267647 0.447679 O\n0.090425 0.453674 0.546895 O\n0.885198 0.249629 0.122054 O\n0.775793 0.421410 0.215829 O\n0.302063 0.301099 0.330249 O\n0.896702 0.198659 0.427701 O\n0.703676 0.328155 0.017625 O\n0.826577 0.154282 0.552005 O\n0.089221 0.138267 0.206768 O\n0.222354 0.173593 0.457821 O\n0.908877 0.186508 0.762191 O\n0.507923 0.175469 0.113663 O\n0.425359 0.134641 0.236951 O\n0.273132 0.940059 0.781255 O\n0.636205 0.007357 0.650598 O\n0.013340 0.025751 0.332863 O\n0.763342 0.122909 0.881242 O\n0.555476 0.917578 0.451795 O\n0.442868 0.079168 0.547765 O\n0.981384 0.971317 0.664656 O\n0.729432 0.060204 0.221706 O\n0.370511 0.000622 0.349401 O\n0.575713 0.861034 0.764596 O\n0.749461 0.796746 0.541822 O\n0.489629 0.830463 0.891330 O\n0.090486 0.807272 0.239767 O\n0.917029 0.863789 0.792437 O\n0.180929 0.827650 0.438070 O\n0.092501 0.809724 0.565649 O\n0.295570 0.670097 0.984289 O\n0.422828 0.784629 0.214733 O\n0.230109 0.586429 0.786236 O\n0.696091 0.695958 0.670485 O\n0.109174 0.745944 0.879403 O\n0.644669 0.637515 0.998891 O\n0.908591 0.544437 0.451945 O\n0.395883 0.734221 0.555110 O\n0.048689 0.668125 0.681757 O\n0.767373 0.476138 0.576209 O\n0.424617 0.470901 0.874562 O\n0.849886 0.503510 0.775391 O\n0.767135 0.473575 0.903934 O\n0.358416 0.360994 0.002755 O\n0.575806 0.214875 0.787473 O\n0.067473 0.396638 0.886533 O\n0.432210 0.146274 0.906520 O\n",
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"updated_at": "2021-11-28T01:35:39.521000Z",
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{
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"structure_string": "Ba1 Ca1 Dy1 V1 O6\n1.0\n0.000000 -4.122051 -4.122051\n4.122051 0.000000 -4.122051\n4.122051 -4.122051 0.000000\nBa Ca Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.730974 0.269026 0.269026 O\n0.269026 0.730974 0.730974 O\n0.730974 0.269026 0.730974 O\n0.269026 0.730974 0.269026 O\n0.730974 0.730974 0.269026 O\n0.269026 0.269026 0.730974 O\n",
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"formula_full": "Ba1 Ca1 Dy1 V1 O6",
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{
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{
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{
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"id": "mp-558181",
"created_at": "2022-09-04T14:41:59.273993Z",
"structure_string": "Na12 Si12 B12 O48\n1.0\n7.791469 0.000000 0.000000\n0.000000 8.082833 0.000000\n0.000000 8.064132 14.125507\nNa Si B O\n12 12 12 48\ndirect\n0.510917 0.003138 0.250363 Na\n0.010917 0.996862 0.249637 Na\n0.970676 0.359177 0.412027 Na\n0.470676 0.640823 0.087973 Na\n0.033766 0.705617 0.067650 Na\n0.966234 0.294383 0.932350 Na\n0.989083 0.003138 0.750363 Na\n0.533766 0.294383 0.432350 Na\n0.466234 0.705617 0.567650 Na\n0.029324 0.640823 0.587973 Na\n0.489083 0.996862 0.749637 Na\n0.529324 0.359177 0.912027 Na\n0.289385 0.318711 0.261342 Si\n0.796273 0.338949 0.092565 Si\n0.789385 0.681289 0.238658 Si\n0.710615 0.681289 0.738658 Si\n0.202876 0.024937 0.580915 Si\n0.210615 0.318711 0.761342 Si\n0.703727 0.338949 0.592565 Si\n0.797124 0.975063 0.419085 Si\n0.297124 0.024937 0.080915 Si\n0.203727 0.661051 0.907435 Si\n0.702876 0.975063 0.919085 Si\n0.296273 0.661051 0.407435 Si\n0.827585 0.018469 0.581661 B\n0.329935 0.681564 0.739608 B\n0.327585 0.981531 0.918339 B\n0.173051 0.341666 0.090354 B\n0.672415 0.018469 0.081661 B\n0.170065 0.681564 0.239608 B\n0.172415 0.981531 0.418339 B\n0.670065 0.318436 0.260392 B\n0.326949 0.341666 0.590354 B\n0.673051 0.658334 0.409646 B\n0.829935 0.318436 0.760392 B\n0.826949 0.658334 0.909646 B\n0.171300 0.606248 0.343201 O\n0.776346 0.113006 0.122724 O\n0.243682 0.545101 0.213441 O\n0.751541 0.471530 0.479588 O\n0.989709 0.723859 0.203347 O\n0.828700 0.393752 0.656799 O\n0.505109 0.375568 0.611702 O\n0.748459 0.471530 0.979588 O\n0.005109 0.624432 0.888298 O\n0.332776 0.190037 0.853700 O\n0.995943 0.901040 0.433077 O\n0.004057 0.098960 0.566923 O\n0.010291 0.276141 0.796653 O\n0.994891 0.375568 0.111702 O\n0.247117 0.935276 0.512081 O\n0.276346 0.886994 0.377276 O\n0.495943 0.098960 0.066923 O\n0.672045 0.790353 0.448348 O\n0.723654 0.113006 0.622724 O\n0.747117 0.064724 0.987919 O\n0.494891 0.624432 0.388298 O\n0.728664 0.743119 0.820566 O\n0.172045 0.209647 0.051652 O\n0.671300 0.393752 0.156799 O\n0.743682 0.454899 0.286559 O\n0.504057 0.901040 0.933077 O\n0.256318 0.545101 0.713441 O\n0.733079 0.136968 0.807987 O\n0.233079 0.863032 0.692013 O\n0.271336 0.256881 0.179434 O\n0.489709 0.276141 0.296653 O\n0.510291 0.723859 0.703347 O\n0.223654 0.886994 0.877276 O\n0.832776 0.809963 0.646300 O\n0.228664 0.256881 0.679434 O\n0.827955 0.790353 0.948348 O\n0.252883 0.935276 0.012081 O\n0.248459 0.528470 0.520412 O\n0.667224 0.809963 0.146300 O\n0.771336 0.743119 0.320566 O\n0.752883 0.064724 0.487919 O\n0.756318 0.454899 0.786559 O\n0.328700 0.606248 0.843201 O\n0.251541 0.528470 0.020412 O\n0.167224 0.190037 0.353700 O\n0.266921 0.863032 0.192013 O\n0.766921 0.136968 0.307987 O\n0.327955 0.209647 0.551652 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Si",
"B",
"O"
],
"chemical_system": "B-Na-O-Si",
"density": 2.8197683343569975,
"density_atomic": 0.09442615123094515,
"volume": 889.5840707788129,
"volume_molar": 6.3776196334331114,
"formula_full": "Na12 Si12 B12 O48",
"formula_reduced": "NaSiBO4",
"formula_anonymous": "ABCD4",
"energy": -643.48961512,
"energy_per_atom": -7.660590656190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.51361512,
"band_gap": 5.448600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.325000Z",
"spacegroup": 14
}
]
}